We theoretically designed the new sodium ion-conductors such as NaAlO(CN)2 and NaxAl1-x/3(CN)3 perovskite. From the viewpoint of the energetics and bonding, the sodium ion-conductive mechanism was investigated for LaAlO3, NaAlO(CN)2, and NaxAl1-x/3(CN)3 perovskite. It was concluded that NaAlO(CN)2 perovskite can be utilized as a sodium ion-conductor for sodium–sulfur battery. © 2012 Wiley Periodicals, Inc.
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